Compound Detail

CHEMBL4755731

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O=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4755731
Phase	Preclinical
Structure Type	MOL
InChI Key	ZABFYWRPFPWNDZ-AYKLPDECSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.5

MW (Da)

4.84

ALogP

HBA

HBD

54.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.3	5.3	5000.0	1
SMMC-7721 CHEMBL613831	IC50	4.87	4.87	13500.0	1
Unchecked CHEMBL612545	IC50	4.81	4.81	15400.0	1
L02 CHEMBL4296457	IC50	4.66	4.66	21900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	5000.0	nM	5.3	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	32371335
SMMC-7721	IC50	=	13500.0	nM	4.87	Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili...	32371335
Unchecked	IC50	=	15400.0	nM	4.81	Cytotoxicity against human HHL-5 cells assessed as reduction in cell viability i...	32371335
L02	IC50	=	21900.0	nM	4.66	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32371335

PubMed	DOI	Target Context	# Activities
32371335	10.1016/j.ejmech.2020.112366	HepG2	1
32371335	10.1016/j.ejmech.2020.112366	SMMC-7721	1
32371335	10.1016/j.ejmech.2020.112366	Unchecked	1
32371335	10.1016/j.ejmech.2020.112366	L02	1
32371335	10.1016/j.ejmech.2020.112366	RAW264.7	1

Data from ChEMBL 36 via Core Engine